REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1niw_1_F DATA FIRST_RESID 492 DATA SEQUENCE RKKTFKEVAN AVKISASLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 492 R HA 0.000 nan 4.340 nan 0.000 0.208 492 R C 0.000 176.306 176.300 0.011 0.000 0.893 492 R CA 0.000 56.106 56.100 0.009 0.000 0.921 492 R CB 0.000 30.305 30.300 0.008 0.000 0.687 493 K N 1.013 121.421 120.400 0.014 0.000 2.211 493 K HA 0.537 4.857 4.320 -0.000 0.000 0.237 493 K C -0.693 175.919 176.600 0.020 0.000 1.002 493 K CA -1.041 55.255 56.287 0.015 0.000 0.885 493 K CB 1.437 33.946 32.500 0.016 0.000 1.136 493 K HN 0.179 nan 8.250 nan 0.000 0.448 494 K N 1.563 121.975 120.400 0.021 0.000 2.285 494 K HA 0.096 4.416 4.320 -0.000 0.000 0.286 494 K C -0.845 175.781 176.600 0.044 0.000 1.072 494 K CA -0.281 56.024 56.287 0.029 0.000 0.913 494 K CB 0.495 33.008 32.500 0.022 0.000 1.067 494 K HN 0.828 nan 8.250 nan 0.000 0.479 495 T N 0.870 115.461 114.554 0.062 0.000 2.952 495 T HA 0.211 4.561 4.350 -0.000 0.000 0.286 495 T C 0.816 175.620 174.700 0.173 0.000 1.024 495 T CA -0.878 61.280 62.100 0.096 0.000 1.029 495 T CB 0.803 69.717 68.868 0.076 0.000 1.094 495 T HN 0.424 nan 8.240 nan 0.000 0.515 496 F N 1.185 121.135 119.950 -0.000 0.000 2.186 496 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 496 F C 2.166 177.966 175.800 -0.000 0.000 1.090 496 F CA 1.024 59.024 58.000 -0.000 0.000 1.307 496 F CB -0.633 38.367 39.000 -0.000 0.000 1.019 496 F HN 0.776 nan 8.300 nan 0.000 0.489 497 K N 0.815 121.256 120.400 0.069 0.000 2.057 497 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 497 K C 2.029 178.621 176.600 -0.012 0.000 1.049 497 K CA 1.952 58.203 56.287 -0.060 0.000 0.931 497 K CB -0.265 32.211 32.500 -0.040 0.000 0.714 497 K HN 0.548 nan 8.250 nan 0.000 0.440 498 E N -0.158 120.063 120.200 0.036 0.000 2.152 498 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 498 E C 1.886 178.515 176.600 0.048 0.000 0.983 498 E CA 0.985 57.404 56.400 0.032 0.000 0.818 498 E CB -0.132 29.588 29.700 0.033 0.000 0.758 498 E HN 0.057 nan 8.360 nan 0.000 0.467 499 V N 1.712 121.682 119.914 0.093 0.000 2.379 499 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 499 V C 2.576 178.732 176.094 0.102 0.000 1.044 499 V CA 1.669 64.033 62.300 0.106 0.000 1.036 499 V CB -0.471 31.441 31.823 0.147 0.000 0.664 499 V HN 0.467 nan 8.190 nan 0.000 0.453 500 A N 0.224 123.106 122.820 0.104 0.000 1.902 500 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 500 A C 2.100 179.677 177.584 -0.013 0.000 1.181 500 A CA 1.968 54.017 52.037 0.019 0.000 0.623 500 A CB -0.661 18.220 19.000 -0.199 0.000 0.818 500 A HN 0.569 nan 8.150 nan 0.000 0.443 501 N N 0.165 118.852 118.700 -0.022 0.000 2.244 501 N HA -0.094 4.645 4.740 -0.000 0.000 0.183 501 N C 1.877 177.387 175.510 -0.001 0.000 1.016 501 N CA 1.299 54.337 53.050 -0.019 0.000 0.866 501 N CB -0.318 38.156 38.487 -0.021 0.000 0.980 501 N HN 0.479 nan 8.380 nan 0.000 0.430 502 A N 0.554 123.382 122.820 0.013 0.000 1.930 502 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 502 A C 2.479 180.073 177.584 0.017 0.000 1.175 502 A CA 0.953 53.000 52.037 0.016 0.000 0.627 502 A CB -0.484 18.531 19.000 0.024 0.000 0.815 502 A HN 0.095 nan 8.150 nan 0.000 0.443 503 V N 0.328 120.256 119.914 0.023 0.000 2.379 503 V HA -0.225 3.894 4.120 -0.000 0.000 0.245 503 V C 2.509 178.610 176.094 0.012 0.000 1.044 503 V CA 2.182 64.496 62.300 0.023 0.000 1.036 503 V CB -0.596 31.250 31.823 0.038 0.000 0.664 503 V HN 0.689 nan 8.190 nan 0.000 0.453 504 K N 0.272 120.674 120.400 0.003 0.000 2.032 504 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 504 K C 2.109 178.708 176.600 -0.002 0.000 1.048 504 K CA 2.000 58.284 56.287 -0.005 0.000 0.927 504 K CB -0.278 32.212 32.500 -0.016 0.000 0.712 504 K HN 0.419 nan 8.250 nan 0.000 0.441 505 I N 1.369 121.938 120.570 -0.001 0.000 2.113 505 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 505 I C 2.501 178.620 176.117 0.003 0.000 1.070 505 I CA 1.670 62.970 61.300 0.000 0.000 1.332 505 I CB -0.521 37.479 38.000 0.001 0.000 1.044 505 I HN 0.328 nan 8.210 nan 0.000 0.402 506 S N 1.143 116.846 115.700 0.005 0.000 2.465 506 S HA -0.134 4.336 4.470 -0.000 0.000 0.241 506 S C 1.914 176.517 174.600 0.006 0.000 1.000 506 S CA 1.000 59.204 58.200 0.006 0.000 0.964 506 S CB -0.438 62.768 63.200 0.009 0.000 0.763 506 S HN 0.446 nan 8.310 nan 0.000 0.512 507 A N 0.928 123.751 122.820 0.005 0.000 2.095 507 A HA 0.369 4.689 4.320 -0.000 0.000 0.212 507 A C 1.915 179.500 177.584 0.002 0.000 1.162 507 A CA 0.528 52.568 52.037 0.004 0.000 0.753 507 A CB -0.303 18.700 19.000 0.005 0.000 0.840 507 A HN 0.492 nan 8.150 nan 0.000 0.468 508 S N 1.007 116.708 115.700 0.001 0.000 2.803 508 S HA 0.131 4.600 4.470 -0.000 0.000 0.228 508 S C 0.777 175.377 174.600 0.000 0.000 0.953 508 S CA -0.138 58.062 58.200 -0.000 0.000 0.983 508 S CB -0.729 62.470 63.200 -0.002 0.000 0.784 508 S HN 0.627 nan 8.310 nan 0.000 0.498 509 L N 0.288 121.512 121.223 0.001 0.000 2.727 509 L HA 0.434 4.774 4.340 -0.000 0.000 0.237 509 L C 0.337 177.207 176.870 0.001 0.000 1.370 509 L CA -0.719 54.122 54.840 0.001 0.000 1.248 509 L CB -1.000 41.060 42.059 0.002 0.000 1.556 509 L HN 0.246 nan 8.230 nan 0.000 0.420 510 M N 0.000 119.600 119.600 0.001 0.000 2.572 510 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 510 M CA 0.000 55.300 55.300 0.000 0.000 0.988 510 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 510 M HN 0.000 nan 8.290 nan 0.000 0.411